5-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)methylamino]-2-morpholin-4-ium-4-yl-benzoate

Systemtic Name: 5-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)methylamino]-2-morpholin-4-ium-4-yl-benzoate Openeye Name: 5-[(1,3-dimethyl-2-oxo-benzimidazol-5-yl)methylamino]-2-morpholin-4-ium-4-yl-benzoate CAS Name: 5-[(1,3-dimethyl-2-oxo-5-benzimidazolyl)methylamino]-2-(4-morpholin-4-iumyl)benzoate IUPAC Name: 5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]-2-morpholin-4-ium-4-ylbenzoate Traditional Name: 5-[(2-keto-1,3-dimethyl-benzimidazol-5-yl)methylamino]-2-morpholin-4-ium-4-yl-benzoate Formula: C21H24N4O4 MolecularWeight: 396.43966

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2)CNC3=CC(=C(C=C3)[NH+]4CCOCC4)C(=O)[O-])N(C1=O)C

Isomeric SMILES

CN1C2=C(C=C(C=C2)CNC3=CC(=C(C=C3)[NH+]4CCOCC4)C(=O)[O-])N(C1=O)C

InChI

InChI=1S/C21H24N4O4/c1-23-18-5-3-14(11-19(18)24(2)21(23)28)13-22-15-4-6-17(16(12-15)20(26)27)25-7-9-29-10-8-25/h3-6,11-12,22H,7-10,13H2,1-2H3,(H,26,27)